CID 42607660

Schembl28199910

Structural Information

Molecular Formula
C17H14O4
SMILES
C1[C@@H]\2[C@@H](C=CC(=O)/C2=C(/C=C/C3=CC=CC=C3)\O)OC1=O
InChI
InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m1/s1
InChIKey
PTLQMLWEJRHXDU-MOZFJGCWSA-N
Compound name
(3aS,4Z,7aR)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

282.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09648 163.1
[M+Na]+ 305.07842 169.8
[M-H]- 281.08192 169.7
[M+NH4]+ 300.12302 179.5
[M+K]+ 321.05236 165.7
[M+H-H2O]+ 265.08646 156.9
[M+HCOO]- 327.08740 180.8
[M+CH3COO]- 341.10305 195.5
[M+Na-2H]- 303.06387 164.3
[M]+ 282.08865 160.6
[M]- 282.08975 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.